ElectronicTransition

class adcc.ElectronicTransition(data, method: str = None, property_method: str = None)

Bases: ElectronicStates

Construct an ElectronicStates class from some data obtained from an iterative solver or another ElectronicStates instance.

Parameters:

data – Any kind of iterative solver state. Typically derived off a solver.EigenSolverStateBase.
method (str, optional) – Provide an explicit method parameter if data contains none.
property_method (str, optional) – Provide an explicit method for property calculations to override the automatic selection.

Attributes Summary

`cross_section`	Array of one-photon absorption cross sections of all computed states
`excitations`	Provides a list of Excitations, i.e., a view to all individual excitations and their properties.
`oscillator_strength`	Array of oscillator strengths of all computed states
`oscillator_strength_velocity`	Array of oscillator strengths in velocity gauge of all computed states
`rotatory_strength`	Array of rotatory strengths (in velocity gauge) of all computed states.
`transition_dipole_moment`	Array of transition dipole moments of all computed states
`transition_dipole_moment_velocity`	Array of transition dipole moments in the velocity gauge of all computed states
`transition_dm`	List of transition density matrices of all computed states

Methods Summary

`plot_spectrum`([broadening, xaxis, yaxis, ...])	One-shot plotting function for the spectrum generated by all states known to this class.
`rotatory_strength_length`([gauge_origin])	Array of rotatory strengths in length gauge of all computed states
`transition_magnetic_dipole_moment`([gauge_origin])	Array of transition magnetic dipole moments of all computed states
`transition_quadrupole_moment`([gauge_origin])	Array of transition quadrupole moments of all computed states
`transition_quadrupole_moment_velocity`([...])	Array of transition quadrupole moments of all computed states

Attributes Documentation

cross_section: Array of one-photon absorption cross sections of all computed states

excitations: Provides a list of Excitations, i.e., a view to all individual excitations and their properties.

oscillator_strength_velocity: Array of oscillator strengths in velocity gauge of all computed states

rotatory_strength: Array of rotatory strengths (in velocity gauge) of all computed states. This property is gauge-origin invariant, thus, it is not possible to select a gauge origin.

transition_dipole_moment: Array of transition dipole moments of all computed states

transition_dipole_moment_velocity: Array of transition dipole moments in the velocity gauge of all computed states

Methods Documentation

plot_spectrum(broadening='lorentzian', xaxis='eV', yaxis='cross_section', width=0.01, width_unit: str = 'au', **kwargs)

One-shot plotting function for the spectrum generated by all states known to this class.

Makes use of the adcc.visualisation.Spectrum class in order to generate and format the spectrum to be plotted, using many sensible defaults.

Parameters:

broadening (str or None or callable, optional) – The broadening type to used for the computed excitations. A value of None disables broadening any other value is passed straight to adcc.visualisation.Spectrum.broaden_lines().
xaxis (str) – Energy unit to be used on the x-Axis. Options: [“eV”, “au”, “nm”, “cm-1”]
yaxis (str) – Quantity to plot on the y-Axis. Options are “cross_section”, “osc_strength”, “dipole” (plots norm of transition dipole), “rotational_strength” (ECD spectrum with rotational strength)
width (float, optional) – Gaussian broadening standard deviation or Lorentzian broadening gamma parameter. The value should be given in atomic units and will be converted to the unit of the energy axis.
width_unit (str, optional) – The unit the width is given in. All xaxis options except “nm” are possible.

rotatory_strength_length(gauge_origin='origin') → ndarray: Array of rotatory strengths in length gauge of all computed states

transition_magnetic_dipole_moment(gauge_origin='origin') → ndarray: Array of transition magnetic dipole moments of all computed states

transition_quadrupole_moment(gauge_origin='origin') → ndarray: Array of transition quadrupole moments of all computed states

transition_quadrupole_moment_velocity(gauge_origin='origin') → ndarray: Array of transition quadrupole moments of all computed states